iterations/neb0_image01_iter244.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.462774897271 0.25890717199 0.479254369876} O1 1 1
14 {} {0.327216508885 0.249679256169 0.57070388204} Si1 2 1
14 {} {0.596252797992 0.338271565199 0.425992643786} Si2 3 1
8 {} {0.555492476158 0.477668066812 0.349470045651} O2 4 1
8 {} {0.322108915532 0.370996869635 0.681229982941} O3 5 1
14 {} {0.253895339501 0.511959156402 0.733380091141} Si3 6 1
14 {} {0.540207027385 0.641293094826 0.359053390087} Si4 7 1
1 {} {0.331032735088 0.120337289611 0.644495541712} H1 8 1
1 {} {0.208767899188 0.259055876495 0.480278906987} H2 9 1
1 {} {0.663981415632 0.250620657773 0.326983097201} H3 10 1
1 {} {0.683247225718 0.37087736394 0.542825136941} H4 11 1
1 {} {0.107005812589 0.493959973117 0.748441702602} H5 12 1
1 {} {0.322107343663 0.545113630131 0.861707594049} H6 13 1
1 {} {0.405803521316 0.680422649544 0.307816240644} H7 14 1
1 {} {0.647926109472 0.706601019468 0.279406994236} H8 15 1
1 {} {0.552961781092 0.686204970536 0.501810258222} H10 16 1
8 {} {0.270766249448 0.63498061546 0.624319185244} O 17 1
1 {} {0.358537846353 0.675568520297 0.613888821222} H14 18 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 0 0
7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end